Abstract
The second- and third-order elastic constants of SrFe2As2 and BaFe2As2 with tetragonal structure are investigated by the first-principles methods combined with homogeneous deformation theory. The effective second-order elastic constants are obtained from the second- and third-order elastic constants for SrFe2As2 and BaFe2As2. Based on the effective second-order elastic constants, the phase stabilities and the Debye temperature of SrFe2As2 and BaFe2As2 have been investigated. It is predicted that SrFe2As2 and BaFe2As2 with tetragonal structure are not mechanically stable above 12.70 and 14.28 GPa, respectively, which agree with the available experimental and theoretical values.
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